Project name: 761

Status: done

Started: 2026-02-09 18:31:19
Chain sequence(s) A: SCCSGSSCSTCTTACTGCGSCTGCTTCTGSTSCSSATTCTGSTSCSNATTCTGSSSCTSATACTSSSGCPGG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/92ca1d0e71d9ffa/tmp/folded.pdb                (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)
Show buried residues
Minimal score value
-1.5241
Maximal score value
0.4578
Average score
-0.3747
Total score value
-26.9815
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 S A 0.0550
2 C A 0.4578
3 C A 0.0000
4 S A -0.5813
5 G A -0.6360
6 S A -0.6824
7 S A -0.6082
8 C A -0.2834
9 S A -0.4017
10 T A -0.1712
11 C A 0.0000
12 T A -0.1289
13 T A -0.0188
14 A A 0.0375
15 C A 0.0000
16 T A -0.5304
17 G A -0.9632
18 C A 0.0000
19 G A -0.6784
20 S A -0.5378
21 C A 0.0000
22 T A -0.4100
23 G A -0.3982
24 C A 0.0000
25 T A -0.3666
26 T A -0.1765
27 C A 0.0000
28 T A -0.6017
29 G A -0.9260
30 S A 0.0000
31 T A -0.5122
32 S A -0.3802
33 C A 0.0000
34 S A -0.7651
35 S A -0.7856
36 A A 0.0000
37 T A -0.5387
38 T A -0.3003
39 C A 0.0000
40 T A -0.5513
41 G A -0.9072
42 S A 0.0000
43 T A -0.5068
44 S A -0.5483
45 C A 0.0000
46 S A -0.9914
47 N A -1.5241
48 A A 0.0000
49 T A -0.3989
50 T A -0.1825
51 C A 0.0000
52 T A -0.3713
53 G A -0.6933
54 S A 0.0000
55 S A -0.5119
56 S A -0.6606
57 C A 0.0000
58 T A -0.8304
59 S A -0.7196
60 A A 0.0000
61 T A -0.1262
62 A A 0.0768
63 C A -0.0273
64 T A -0.1458
65 S A -0.4228
66 S A -0.5306
67 S A -0.6216
68 G A -0.8179
69 C A -0.6483
70 P A -0.7508
71 G A -0.8802
72 G A -0.8567
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2754 1.802 View CSV PDB
4.5 -0.2754 1.802 View CSV PDB
5.0 -0.2754 1.802 View CSV PDB
5.5 -0.2754 1.802 View CSV PDB
6.0 -0.2754 1.802 View CSV PDB
6.5 -0.2754 1.802 View CSV PDB
7.0 -0.2754 1.802 View CSV PDB
7.5 -0.2754 1.802 View CSV PDB
8.0 -0.2754 1.802 View CSV PDB
8.5 -0.2754 1.802 View CSV PDB
9.0 -0.2754 1.802 View CSV PDB